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	hartrees
Energy at 0K	-491.581866
Energy at 298.15K	-491.582630
HF Energy	-491.581866
Nuclear repulsion energy	79.422115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3545	224.94
2	A'	2050	1978	745.85
3	A'	886	855	1.58
4	A'	674	650	330.72
5	A'	451	435	66.04
6	A"	481	464	4.23

Atom	x (Å)	y (Å)
N1	-0.163	1.697
C2	0.000	0.498
S3	0.039	-1.082
H4	0.521	2.440

	N1	C2	S3	H4
N1		1.2099	2.7859	1.0101
C2	1.2099		1.5801	2.0111
S3	2.7859	1.5801		3.5550
H4	1.0101	2.0111	3.5550

Number	Element	Mulliken
1	N	-0.028
2	C	-0.186
3	S	0.184
4	H	0.030

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.111	1.539	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	4.240	-0.224	0.000
y	-0.224	9.876	0.000
z	0.000	0.000	4.192

<r²>	61.278
(<r²>)^1/2	7.828